{[(2,2-Dihydroxy-Ethyl)-(2,3,4,5-Tetrahydroxy-6-Phosphonooxy-Hexyl)-Amino]-Methyl}-Phosphonic Acid
Thuốc Gốc
Small Molecule
CTHH: C9H23NO13P2
PTK: 415.2253
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
415.2253
Monoisotopic mass
415.064462851
InChI
InChI=1S/C9H23NO13P2/c11-5(1-10(2-7(13)14)4-24(17,18)19)8(15)9(16)6(12)3-23-25(20,21)22/h5-9,11-16H,1-4H2,(H2,17,18,19)(H2,20,21,22)/t5-,6-,8+,9+/m1/s1
InChI Key
InChIKey=ATILYNKCRYHYEP-YGBUUZGLSA-N
IUPAC Name
{[(2,2-dihydroxyethyl)[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexyl]amino]methyl}phosphonic acid
Traditional IUPAC Name
[(2,2-dihydroxyethyl)[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexyl]amino]methylphosphonic acid
SMILES
OC(O)CN(C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O)CP(O)(O)=O
Độ hòa tan
1.78e+01 g/l
logP
-7
logS
-1.4
pKa (strongest acidic)
-0.8
pKa (Strongest Basic)
5.55
PSA
248.91 Å2
Refractivity
78.9 m3·mol-1
Polarizability
33.79 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
13
H Bond Donor Count
10
Physiological Charge
-3
Number of Rings
0
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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